4-amino-4-de(dimethylamino)anhydrotetracycline (CHEBI:28461)

EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:28461 - 4-amino-4-de(dimethylamino)anhydrotetracycline

Take structure to advanced search

ChEBI ID	CHEBI:28461
ChEBI Name	4-amino-4-de(dimethylamino)anhydrotetracycline
Stars
Definition	A member of the class of tetracyclines that is anhydrotetracycline in which the two methyl groups attached to the nitrogen have both been replaced by hydrogen.
Secondary ChEBI IDs	CHEBI:1818, CHEBI:20354, CHEBI:134662
Last Modified	6 February 2018
Submitter	Steve
Downloads	Molfile

Formula	C20H18N2O7
Net Charge	0
Average Mass	398.371
Monoisotopic Mass	398.11140
SMILES	[H][C@@]12Cc3c(c(O)c4c(O)cccc4c3C)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N
InChI	InChI=1S/C20H18N2O7/c1-6-7-3-2-4-10(23)11(7)15(24)12-8(6)5-9-14(21)16(25)13(19(22)28)18(27)20(9,29)17(12)26/h2-4,9,14,23-25,29H,5,21H2,1H3,(H2,22,28)/t9-,14-,20-/m0/s1
InChIKey	INUFQOJZVFLXMQ-OWYOPICZSA-N

Roles Classification

Biological Role:

metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.

ChEBI Ontology

Outgoing Relation(s)
	4-amino-4-de(dimethylamino)anhydrotetracycline (CHEBI:28461) is a tertiary α-hydroxy ketone (CHEBI:139592)
	4-amino-4-de(dimethylamino)anhydrotetracycline (CHEBI:28461) is a tetracyclines (CHEBI:26895)
	4-amino-4-de(dimethylamino)anhydrotetracycline (CHEBI:28461) is tautomer of 4-amino-4-de(dimethylamino)anhydrotetracycline zwitterion (CHEBI:133697)
Incoming Relation(s)
	4-amino-4-de(dimethylamino)anhydrotetracycline zwitterion (CHEBI:133697) is tautomer of 4-amino-4-de(dimethylamino)anhydrotetracycline (CHEBI:28461)

IUPAC Name
(4S,4aS,12aS)-4-amino-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-1,4,4a,5,12,12a-hexahydrotetracene-2-carboxamide

Synonyms	Source
4-Dedimethyl-6-dehydro-anhydrotetracycline	KEGG COMPOUND
4-amino-4-dedimethylamino-anhydrotetracycline	MetaCyc
didesmethylanhydrotetracycline	ChEBI
4-amino-ATC	MetaCyc

Manual Xrefs	Databases
C06654	KEGG COMPOUND
CPD-19270	MetaCyc
LMPK07000008	LIPID MAPS

Registry Numbers	Sources
Reaxys:18554733	Reaxys

Citations